ID: ALA4866077

Max Phase: Preclinical

Molecular Formula: C19H21ClN2O7S

Molecular Weight: 456.90

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CCC(=O)NS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1Cl

Standard InChI:  InChI=1S/C19H21ClN2O7S/c1-5-17(23)22-30(25,26)16-8-11(6-7-13(16)20)19(24)21-12-9-14(27-2)18(29-4)15(10-12)28-3/h6-10H,5H2,1-4H3,(H,21,24)(H,22,23)

Standard InChI Key:  PRAVOBPCSLQSFW-UHFFFAOYSA-N

Associated Targets(Human)

MDA-MB-231 73002 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCT-116 91556 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

SW480 6023 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

L3.6pl 223 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 456.90Molecular Weight (Monoisotopic): 456.0758AlogP: 2.83#Rotatable Bonds: 8
Polar Surface Area: 120.03Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.19CX Basic pKa: CX LogP: 2.49CX LogD: 1.55
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.63Np Likeness Score: -1.33

References

1. Wang X, Wu K, Fang L, Yang X, Zheng N, Du Z, Lu Y, Xie Z, Liu Z, Zuo Z, Ye F..  (2021)  Discovery of N-substituted sulfamoylbenzamide derivatives as novel inhibitors of STAT3 signaling pathway based on Niclosamide.,  218  [PMID:33774344] [10.1016/j.ejmech.2021.113362]

Source